(1R,7S)-3-[2-(piperidin-1-yl)ethyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 727546
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N1CCSCC1
• InChI: InChI=1S/C20H29N3O3S/c24-18(22-10-12-27-13-11-22)16-15-4-5-20(26-15)14-23(19(25)17(16)20)9-8-21-6-2-1-3-7-21/h4-5,15-17H,1-3,6-14H2/t15-,16?,17?,20-/m0/s1
• InChIKey: AMXJVXOFFAXAJG-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[2-(piperidin-1-yl)ethyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[2-(piperidin-1-yl)ethyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2-piperidin-1-ylethyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.371649
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6803365
• LogD (pH = 7.4): -0.9079457
• Log P: 0.026107945
• 摩尔折射率: 107.0883 cm^3
• 极化性: 41.40136 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4